N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

C14H23FN2O2S2 — CID 106084648

IUPACN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(F)c(CNC)c1
InChIInChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-5-6-14(15)12(9-13)10-16-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyLBWUUUFPHXLRIA-UHFFFAOYSA-N
MW334.48 g/mol
LogP2.36
Rot. Bonds9

About N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide

N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106084648) has the molecular formula C14H23FN2O2S2 and a molecular weight of 334.48 g/mol. Its IUPAC name is N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106084648
Molecular FormulaC14H23FN2O2S2
Molecular Weight334.48 g/mol
Exact Mass334.12
IUPAC NameN-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCCSCCC(C)NS(=O)(=O)c1ccc(F)c(CNC)c1
InChIInChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-5-6-14(15)12(9-13)10-16-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3
InChIKeyLBWUUUFPHXLRIA-UHFFFAOYSA-N
XLogP2.36
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.48
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethylsulfanylbutan-2-yl)-4-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084672
3-chloro-N-(4-ethylsulfanylbutan-2-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 106084643
4-fluoro-N-(4-methoxybutan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106067547
N-(4-ethylsulfanylbutan-2-yl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106084558
4-fluoro-N-pentan-2-yl-3-[(propan-2-ylamino)methyl]benzenesulfonamide
CID 106046579
3-(aminomethyl)-N-(1-ethylsulfanylpropan-2-yl)-4-fluorobenzenesulfonamide
CID 106083184
4-chloro-N-(1-ethylsulfanylpropan-2-yl)-3-(methylaminomethyl)benzenesulfonamide
CID 106083225
4-bromo-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662743
N-(4-ethylsulfanylbutan-2-yl)-2-methyl-3-(methylaminomethyl)benzenesulfonamide
CID 106084684
4-cyano-N-(4-ethylsulfanylbutan-2-yl)benzenesulfonamide
CID 115662739
4-methoxy-3-(methylaminomethyl)-N-(4-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 106080152
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106084648) is N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is CCSCCC(C)NS(=O)(=O)c1ccc(F)c(CNC)c1.
What is the InChIKey of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is LBWUUUFPHXLRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O2S2/c1-4-20-8-7-11(2)17-21(18,19)13-5-6-14(15)12(9-13)10-16-3/h5-6,9,11,16-17H,4,7-8,10H2,1-3H3.
What are the key properties of N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide?
N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 334.48 g/mol, XLogP of 2.36, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylsulfanylbutan-2-yl)-4-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106084648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).